N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 343454
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(CNC(=O)C(N2CCCC2)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(N1CCCC1)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-8-3-4-10-18(15)25-20-17(9-7-11-21-20)14-22-19(24)16(2)23-12-5-6-13-23/h3-4,7-11,16H,5-6,12-14H2,1-2H3,(H,22,24)
• InChIKey: WOVIIYJHEFEJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(pyrrolidin-1-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.988211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7971743
• LogD (pH = 7.4): 2.5484407
• Log P: 3.1744146
• 摩尔折射率: 98.8777 cm^3
• 极化性: 38.26259 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6